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  • Title: Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskites.
    Author: Xiao Z, Meng W, Wang J, Yan Y.
    Journal: ChemSusChem; 2016 Sep 22; 9(18):2628-2633. PubMed ID: 27490750.
    Abstract:
    Bismuth- or antimony-based lead-free double perovskites represented by Cs2 AgBiBr6 have recently been considered promising alternatives to the emerging lead-based perovskites for solar cell applications. These new perovskites belong to the Fm3‾ m space group and consist of two types of octahedra alternating in a rock-salt face-centered cubic structure. We show, by density functional theory calculations, that the stable chemical potential region for pure Cs2 AgBiBr6 is narrow. Ag vacancies are a shallow accepters and can easily form, leading to intrinsic p-type conductivity. Bi vacancies and AgBi antisites are deep acceptors and should be the dominant defects under the Br-rich growth conditions. Our results suggest that the growth of Cs2 AgBiBr6 under Br-poor/Bi-rich conditions is preferred for suppressing the formation of the deep defects, which is beneficial for maximizing the photovoltaic performance.
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